1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol

C14H20N2O4 — CID 115868661

IUPAC1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(N(C)CC2(O)CCCC2)c1
InChIInChI=1S/C14H20N2O4/c1-15(10-14(17)7-3-4-8-14)13-9-11(20-2)5-6-12(13)16(18)19/h5-6,9,17H,3-4,7-8,10H2,1-2H3
InChIKeyBKNUGJRXXCLLKC-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.34
Rot. Bonds5

About 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol

1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 115868661) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID115868661
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(N(C)CC2(O)CCCC2)c1
InChIInChI=1S/C14H20N2O4/c1-15(10-14(17)7-3-4-8-14)13-9-11(20-2)5-6-12(13)16(18)19/h5-6,9,17H,3-4,7-8,10H2,1-2H3
InChIKeyBKNUGJRXXCLLKC-UHFFFAOYSA-N
XLogP2.34
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol
CID 114952117
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269574
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 115868650
1-[(3-ethoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952070
[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
CID 102703848
5-methoxy-2-nitro-N,N-diphenylaniline
CID 67365433
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 114949468
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol (CID 115868661) is 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol is COc1ccc([N+](=O)[O-])c(N(C)CC2(O)CCCC2)c1.
What is the InChIKey of 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is BKNUGJRXXCLLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-15(10-14(17)7-3-4-8-14)13-9-11(20-2)5-6-12(13)16(18)19/h5-6,9,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol?
1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 280.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 115868661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).